
 Mip-urea

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.3924    1.0733    0.4581 C   0  0  0  0  0
    2.7416    0.6598    0.1429 N   0  0  0  0  0
    3.6627    1.4364   -0.5096 C   0  0  0  0  0
    4.8232    0.7057   -0.6255 C   0  0  0  0  0
    4.6009   -0.5598   -0.0168 C   0  0  0  0  0
    3.2892   -0.5658    0.4596 C   0  0  0  0  0
    2.7495   -1.6764    1.1214 C   0  0  0  0  0
    3.5675   -2.8006    1.3033 C   0  0  0  0  0
    4.8845   -2.8258    0.8475 C   0  0  0  0  0
    5.4019   -1.7051    0.1761 C   0  0  0  0  0
    5.7524   -3.9293    1.0074 N   0  0  0  0  0
    5.5311   -5.0800    1.7494 C   0  0  0  0  0
    4.5484   -5.2944    2.4459 O   0  0  0  0  0
    6.5908   -5.9628    1.5994 N   0  0  0  0  0
    6.7669   -7.1942    2.2668 C   0  0  0  0  0
    5.9401   -7.6931    3.2699 C   0  0  0  0  0
    6.1427   -8.8776    3.9061 N   0  0  0  0  0
    7.2167   -9.5985    3.5276 C   0  0  0  0  0
    8.1011   -9.1927    2.5441 C   0  0  0  0  0
    7.8702   -7.9736    1.9083 C   0  0  0  0  0
    0.6995    0.2934    0.1313 H   0  0  0  0  0
    1.1643    2.0057   -0.0656 H   0  0  0  0  0
    1.3246    1.2245    1.5386 H   0  0  0  0  0
    3.4242    2.4399   -0.8369 H   0  0  0  0  0
    5.7367    1.0465   -1.0941 H   0  0  0  0  0
    1.7285   -1.6809    1.4898 H   0  0  0  0  0
    3.1281   -3.6542    1.8118 H   0  0  0  0  0
    6.4214   -1.6946   -0.1950 H   0  0  0  0  0
    6.6809   -3.8073    0.6359 H   0  0  0  0  0
    7.2607   -5.7470    0.8785 H   0  0  0  0  0
    5.0648   -7.1599    3.6252 H   0  0  0  0  0
    7.3520  -10.5394    4.0532 H   0  0  0  0  0
    8.9516   -9.8105    2.2790 H   0  0  0  0  0
    8.5613   -7.6472    1.1370 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 32  1  0  0  0
 19 20  2  0  0  0
 19 33  1  0  0  0
 20 34  1  0  0  0
M  END

>  <Chemical Name>
Mip-urea

>  <PubChem CID>
126769

>  <Formula>
C15H14N4O

>  <Molecular Weight>
266.304000

>  <IUPAC Name>
1-(1-methylindol-5-yl)-3-pyridin-3-ylurea

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1C=CC2=C1C=CC(=C2)NC(=O)NC3=CN=CC=C3

>  <Isomeric SMILES>
CN1C=CC2=C1C=CC(=C2)NC(=O)NC3=CN=CC=C3

>  <InChI Std. ID>
InChI=1S/C15H14N4O/c1-19-8-6-11-9-12(4-5-14(11)19)17-15(20)18-13-3-2-7-16-10-13/h2-10H,1H3,(H2,17,18,20)

>  <InChI Key>
OJZZJTLBYXHUSJ-UHFFFAOYSA-N

